tert-butyl N-benzyl-N-[(2S)-1-oxo-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate

C25H25F3N2O3S — CID 139813679

IUPACtert-butyl N-benzyl-N-[(2S)-1-oxo-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)c1nccs1
InChIInChI=1S/C25H25F3N2O3S/c1-24(2,3)33-23(32)30(16-18-7-5-4-6-8-18)20(21(31)22-29-13-14-34-22)15-17-9-11-19(12-10-17)25(26,27)28/h4-14,20H,15-16H2,1-3H3/t20-/m0/s1
InChIKeyNIUITDSYBASFSQ-FQEVSTJZSA-N
MW490.55 g/mol
LogP6.39
Rot. Bonds7

About tert-butyl N-benzyl-N-[(2S)-1-oxo-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate

tert-butyl N-benzyl-N-[(2S)-1-oxo-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate (PubChem CID 139813679) has the molecular formula C25H25F3N2O3S and a molecular weight of 490.55 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(2S)-1-oxo-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(2S)-1-oxo-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
PubChem CID139813679
Molecular FormulaC25H25F3N2O3S
Molecular Weight490.55 g/mol
Exact Mass490.15
IUPAC Nametert-butyl N-benzyl-N-[(2S)-1-oxo-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)c1nccs1
InChIInChI=1S/C25H25F3N2O3S/c1-24(2,3)33-23(32)30(16-18-7-5-4-6-8-18)20(21(31)22-29-13-14-34-22)15-17-9-11-19(12-10-17)25(26,27)28/h4-14,20H,15-16H2,1-3H3/t20-/m0/s1
InChIKeyNIUITDSYBASFSQ-FQEVSTJZSA-N
XLogP6.39
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(2S)-1-oxo-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(2S)-1-oxo-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate (CID 139813679) is tert-butyl N-benzyl-N-[(2S)-1-oxo-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(2S)-1-oxo-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(2S)-1-oxo-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)c1nccs1.
What is the InChIKey of tert-butyl N-benzyl-N-[(2S)-1-oxo-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
The InChIKey is NIUITDSYBASFSQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25F3N2O3S/c1-24(2,3)33-23(32)30(16-18-7-5-4-6-8-18)20(21(31)22-29-13-14-34-22)15-17-9-11-19(12-10-17)25(26,27)28/h4-14,20H,15-16H2,1-3H3/t20-/m0/s1.
What are the key properties of tert-butyl N-benzyl-N-[(2S)-1-oxo-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
tert-butyl N-benzyl-N-[(2S)-1-oxo-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate has a molecular weight of 490.55 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(2S)-1-oxo-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 139813679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).